REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2idh_1_C DATA FIRST_RESID 254 DATA SEQUENCE DLPAGWMRVQ DTSGTYYWHI PTGTTQWEPP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 254 D HA 0.000 nan 4.640 nan 0.000 0.175 254 D C 0.000 176.259 176.300 -0.068 0.000 2.045 254 D CA 0.000 53.978 54.000 -0.037 0.000 0.868 254 D CB 0.000 40.799 40.800 -0.001 0.000 0.688 255 L N 2.463 123.676 121.223 -0.017 0.000 2.302 255 L HA 0.496 4.836 4.340 -0.000 0.000 0.285 255 L C -2.199 174.719 176.870 0.079 0.000 1.090 255 L CA -1.145 53.699 54.840 0.007 0.000 0.866 255 L CB 0.446 42.564 42.059 0.099 0.000 1.244 255 L HN 0.157 nan 8.230 nan 0.000 0.435 256 P HA 0.173 nan 4.420 nan 0.000 0.270 256 P C -0.696 176.757 177.300 0.256 0.000 1.223 256 P CA -0.417 62.787 63.100 0.173 0.000 0.785 256 P CB 0.513 32.343 31.700 0.218 0.000 0.923 257 A N 1.555 124.476 122.820 0.168 0.000 2.565 257 A HA 0.401 4.721 4.320 -0.000 0.000 0.237 257 A C 1.455 179.135 177.584 0.160 0.000 1.053 257 A CA 0.865 52.980 52.037 0.131 0.000 0.755 257 A CB -1.336 17.708 19.000 0.073 0.000 0.980 257 A HN 0.919 nan 8.150 nan 0.000 0.506 258 G N 0.447 109.298 108.800 0.086 0.000 2.195 258 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.224 258 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.224 258 G C -0.227 174.607 174.900 -0.110 0.000 0.990 258 G CA 0.134 45.202 45.100 -0.052 0.000 0.639 258 G HN 0.818 nan 8.290 nan 0.000 0.514 259 W N 0.205 121.556 121.300 0.086 0.000 2.689 259 W HA 0.855 5.514 4.660 -0.001 0.000 0.340 259 W C 0.275 176.841 176.519 0.078 0.000 1.060 259 W CA -0.987 56.446 57.345 0.146 0.000 1.218 259 W CB 1.394 30.976 29.460 0.203 0.000 1.410 259 W HN -0.007 nan 8.180 nan 0.000 0.528 260 M N 2.496 122.320 119.600 0.373 0.000 2.457 260 M HA 0.417 4.897 4.480 -0.000 0.000 0.300 260 M C -0.369 176.053 176.300 0.204 0.000 1.141 260 M CA -1.045 54.354 55.300 0.165 0.000 0.901 260 M CB 2.698 35.247 32.600 -0.085 0.000 1.687 260 M HN 0.361 nan 8.290 nan 0.000 0.449 261 R N 2.070 122.601 120.500 0.052 0.000 2.312 261 R HA 0.684 5.024 4.340 -0.000 0.000 0.311 261 R C -1.786 174.363 176.300 -0.252 0.000 1.004 261 R CA -0.371 55.602 56.100 -0.212 0.000 0.902 261 R CB 1.025 31.204 30.300 -0.202 0.000 1.073 261 R HN 0.584 nan 8.270 nan 0.000 0.457 262 V N 4.973 124.637 119.914 -0.416 0.000 2.487 262 V HA 0.317 4.437 4.120 -0.000 0.000 0.298 262 V C -0.625 175.215 176.094 -0.424 0.000 1.028 262 V CA -0.726 61.317 62.300 -0.427 0.000 0.860 262 V CB 1.771 33.243 31.823 -0.585 0.000 0.991 262 V HN 0.813 nan 8.190 nan 0.000 0.427 263 Q N 2.994 122.659 119.800 -0.225 0.000 2.340 263 Q HA 0.546 4.886 4.340 -0.000 0.000 0.268 263 Q C -1.120 174.849 176.000 -0.052 0.000 1.031 263 Q CA -0.808 54.925 55.803 -0.116 0.000 0.804 263 Q CB 2.679 31.374 28.738 -0.072 0.000 1.286 263 Q HN 0.947 nan 8.270 nan 0.000 0.448 264 D N -0.692 119.713 120.400 0.009 0.000 2.666 264 D HA 0.131 4.771 4.640 -0.000 0.000 0.252 264 D C 0.970 177.296 176.300 0.042 0.000 1.143 264 D CA -0.408 53.616 54.000 0.040 0.000 1.096 264 D CB -0.076 40.775 40.800 0.084 0.000 1.260 264 D HN 0.454 nan 8.370 nan 0.000 0.633 265 T N -3.517 111.064 114.554 0.045 0.000 2.918 265 T HA -0.140 4.210 4.350 -0.000 0.000 0.271 265 T C 1.423 176.146 174.700 0.038 0.000 1.104 265 T CA 1.798 63.919 62.100 0.035 0.000 1.114 265 T CB -0.298 68.590 68.868 0.033 0.000 0.855 265 T HN 0.372 nan 8.240 nan 0.000 0.518 266 S N -0.400 115.334 115.700 0.056 0.000 3.552 266 S HA 0.421 4.891 4.470 -0.000 0.000 0.251 266 S C 1.112 175.757 174.600 0.075 0.000 1.119 266 S CA 0.192 58.422 58.200 0.051 0.000 0.830 266 S CB -0.198 63.026 63.200 0.041 0.000 0.946 266 S HN 0.730 nan 8.310 nan 0.000 0.470 267 G N 1.613 110.496 108.800 0.139 0.000 2.403 267 G HA2 0.489 4.449 3.960 -0.000 0.000 0.259 267 G HA3 0.489 4.449 3.960 -0.000 0.000 0.259 267 G C -0.798 174.228 174.900 0.210 0.000 1.244 267 G CA 0.122 45.375 45.100 0.255 0.000 0.849 267 G HN 0.322 nan 8.290 nan 0.000 0.532 268 T N 1.970 116.662 114.554 0.231 0.000 2.779 268 T HA 0.544 4.894 4.350 -0.000 0.000 0.280 268 T C -0.828 174.012 174.700 0.235 0.000 0.987 268 T CA -0.074 62.080 62.100 0.090 0.000 0.966 268 T CB 0.693 69.581 68.868 0.034 0.000 0.933 268 T HN 0.575 nan 8.240 nan 0.000 0.442 269 Y N 0.865 121.130 120.300 -0.057 0.000 2.634 269 Y HA 0.811 5.361 4.550 0.000 0.000 0.340 269 Y C -1.783 173.906 175.900 -0.353 0.000 1.058 269 Y CA -1.957 56.083 58.100 -0.101 0.000 1.081 269 Y CB 1.070 39.416 38.460 -0.190 0.000 1.295 269 Y HN 0.487 nan 8.280 nan 0.000 0.487 270 Y N 1.202 121.747 120.300 0.407 0.000 2.364 270 Y HA 0.376 4.926 4.550 -0.001 0.000 0.340 270 Y C -1.100 175.181 175.900 0.636 0.000 0.975 270 Y CA -0.977 57.388 58.100 0.442 0.000 1.089 270 Y CB 1.744 40.392 38.460 0.314 0.000 1.192 270 Y HN 0.764 nan 8.280 nan 0.000 0.454 271 W N 5.805 127.423 121.300 0.531 0.000 2.538 271 W HA 0.276 4.937 4.660 0.001 0.000 0.322 271 W C -1.434 175.172 176.519 0.145 0.000 1.028 271 W CA -1.074 56.450 57.345 0.299 0.000 1.228 271 W CB 0.852 30.421 29.460 0.182 0.000 1.356 271 W HN 0.627 nan 8.180 nan 0.000 0.452 272 H N 6.970 126.078 119.070 0.064 0.000 2.652 272 H HA 0.204 4.759 4.556 -0.000 0.000 0.298 272 H C 0.920 176.208 175.328 -0.065 0.000 1.076 272 H CA 0.110 55.789 56.048 -0.615 0.000 1.360 272 H CB 1.100 30.210 29.762 -1.087 0.000 1.421 272 H HN 0.563 nan 8.280 nan 0.000 0.464 273 I N 6.375 126.681 120.570 -0.441 0.000 2.202 273 I HA -0.137 4.033 4.170 -0.000 0.000 0.242 273 I C -0.611 175.341 176.117 -0.276 0.000 1.091 273 I CA 0.391 61.577 61.300 -0.189 0.000 1.368 273 I CB -1.029 36.827 38.000 -0.240 0.000 1.058 273 I HN 0.551 nan 8.210 nan 0.000 0.410 274 P HA -0.163 nan 4.420 nan 0.000 0.215 274 P C 1.550 178.764 177.300 -0.144 0.000 1.153 274 P CA 1.854 64.772 63.100 -0.304 0.000 0.853 274 P CB -0.240 31.284 31.700 -0.293 0.000 0.788 275 T N -5.648 108.847 114.554 -0.098 0.000 3.067 275 T HA 0.254 4.604 4.350 -0.000 0.000 0.257 275 T C 1.599 176.290 174.700 -0.015 0.000 1.105 275 T CA 0.517 62.641 62.100 0.039 0.000 1.104 275 T CB -1.000 67.968 68.868 0.166 0.000 0.925 275 T HN 0.232 nan 8.240 nan 0.000 0.498 276 G N 2.331 111.113 108.800 -0.030 0.000 2.203 276 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.263 276 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.263 276 G C 0.200 174.952 174.900 -0.246 0.000 1.012 276 G CA 0.580 45.612 45.100 -0.114 0.000 0.749 276 G HN 1.124 nan 8.290 nan 0.000 0.512 277 T N -1.052 113.423 114.554 -0.130 0.000 2.909 277 T HA 0.691 5.040 4.350 -0.000 0.000 0.286 277 T C 0.194 174.814 174.700 -0.133 0.000 1.002 277 T CA 0.282 62.302 62.100 -0.134 0.000 1.074 277 T CB 2.095 70.940 68.868 -0.039 0.000 0.984 277 T HN 1.091 nan 8.240 nan 0.000 0.495 278 T N 0.584 115.033 114.554 -0.175 0.000 2.861 278 T HA 0.693 5.043 4.350 -0.000 0.000 0.287 278 T C -0.934 173.685 174.700 -0.135 0.000 1.003 278 T CA -1.027 60.990 62.100 -0.138 0.000 0.977 278 T CB 1.701 70.322 68.868 -0.413 0.000 0.996 278 T HN 0.971 nan 8.240 nan 0.000 0.448 279 Q N 1.372 121.184 119.800 0.021 0.000 2.377 279 Q HA 0.346 4.685 4.340 -0.000 0.000 0.279 279 Q C -0.525 175.534 176.000 0.099 0.000 1.049 279 Q CA -1.250 54.536 55.803 -0.029 0.000 0.825 279 Q CB 1.078 29.899 28.738 0.139 0.000 1.401 279 Q HN 0.752 nan 8.270 nan 0.000 0.404 280 W N 1.240 122.677 121.300 0.229 0.000 2.363 280 W HA -0.025 4.635 4.660 -0.001 0.000 0.296 280 W C 0.514 177.229 176.519 0.328 0.000 1.212 280 W CA 0.348 57.850 57.345 0.262 0.000 1.260 280 W CB 0.302 29.851 29.460 0.148 0.000 1.131 280 W HN 0.529 nan 8.180 nan 0.000 0.530 281 E N 0.724 121.146 120.200 0.371 0.000 2.343 281 E HA 0.124 4.473 4.350 -0.000 0.000 0.269 281 E C -2.176 174.286 176.600 -0.229 0.000 1.047 281 E CA -2.264 54.207 56.400 0.118 0.000 0.874 281 E CB 0.472 30.195 29.700 0.039 0.000 1.033 281 E HN -0.382 nan 8.360 nan 0.000 0.409 282 P HA 0.028 nan 4.420 nan 0.000 0.269 282 P C -2.274 174.575 177.300 -0.751 0.000 1.215 282 P CA -0.846 61.548 63.100 -1.177 0.000 0.780 282 P CB -0.224 31.012 31.700 -0.773 0.000 0.898 283 P HA 0.000 nan 4.420 nan 0.000 0.216 283 P CA 0.000 62.606 63.100 -0.823 0.000 0.800 283 P CB 0.000 30.881 31.700 -1.364 0.000 0.726